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177 articles for “in-silico studies.”
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Synthesis, Characterization, Biological evaluation, and in silico study of aniline derivatives
Abstract: In many hospitals worldwide, bacterial infections brought on by resistant strains are wreaking havoc, particularly in patients who are already impaired by age, disease, and other conditions. Due to the bacterial resistance, it is required to search for newer antibacterial drugs or molecules. In the current study, we aimed to develop aniline derivatives, followed by their anti-bacterial and in silico studies. Out of all the synthesized derivatives, compound 4d was …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 16, Issue 2, 2025 · pp. 25–32 Read article
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In-Silico Studies of Phytochemicals from Allium sativum with H5N1 Protein in Avian Influenza
Abstract: Allium sativum or garlic is a medicinal plant that is reported for its applications in many biological activities, such as its antiviral, antidiabetic, and anti-inflammatory properties, etc. In this paper, the focus has been the identification of potential phytochemicals that can be extracted from Allium sativum that can act as a candidate for drug formation that possesses the capability to inhibit the H5N1 Avian Influenza, a type of highly pathogenic …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 2, Issue 2, 2024 · pp. 50–60 Read article
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Stingless Honeybee’s Rare Sugar and PCSK 9 - LDLR Interaction, A New Hope for Hormone Dependent Breast Cancer Patients – An In-silico Study
Abstract: Hypercholesterolemia is a lipid disorder characterized by elevated levels of low-density lipoprotein (LDL), commonly known as "bad" cholesterol. This condition is a significant risk factor in the development and progression of hormone-dependent breast cancer, as well as in the emergence of resistance to hormonal therapy. One of the key regulators of cholesterol metabolism is the proprotein convertase subtilisin/kexin type-9 (PCSK9) protein, which facilitates the degradation of the LDL receptor (LDLR) …
Published in International Journal of Cheminformatics · Vol. 3, Issue 1, 2025 · pp. 1–6 Read article
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Interaction of Mosquito’s hppd Enzyme with Lansoprazole Sulfide A New Hope to Tackle the Mosquito Menace – an in-Silico Study
Abstract: Tyrosine detoxification is an important physiological process that helps blood-feeding insects, such as mosquitoes that transmit Plasmodium parasites causing malaria, digest their blood meals. An enzyme known as 4-hydroxyphenylpyruvate dioxygenase (HPPD), which is part of the tyrosine detoxification pathway, helps in removing excess tyrosine in a high-protein blood meal. Excess tyrosine can be lethal to the insects, and hence, the role of HPPD enzyme is very critical. Inhibitors of HPPD …
Published in International Journal of Insects · Vol. 3, Issue 1, 2026 · pp. 1–11 Read article
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Antibacterial, Cytotoxicity Studies of Azukia mungo (L.) Masam and Correlation with in silico Docking Studies
Abstract: Introduction and Background: Azukia genus plants rich in proteinaceous anti-nutrients like tannins (especially condensed tannins) has been shown to have anti-bacterial activity against Staphylococcus aureus and antineoplastic activity against lung and liver cancer cells. Five types of procyanidins (condensed tannins) have already been isolated from Azukia mungo and structurally elucidated. But its activity against the Methicillin resistant Staphylococcus aureus (MRSA) has not yet been shown. Hence we focus our work …
Published in Research and Reviews: A Journal of Toxicology · Vol. 7, Issue 2, 2017 · pp. 21–31 Read article
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An in-silico toxicity study of the phytocompounds found in Pongamia pinnata leaves using the ProTox-II web server
Abstract: The aim of the current study was to determine the Insilco toxicity of the phytocompound present in the leaves of Pongamia pinnata. The leaves of Pongamia pinnata have long been used in traditional medicine for their therapeutic properties. Nowadays, herbal toxicity is a common problem caused by incorrect dosage. The FDA reviews the safety and effectiveness of herbal products only in response to patient or health care provider complaints—problems with …
Published in Research and Reviews : Journal of Crop science and Technology · Vol. 13, Issue 1, 2024 Read article
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Investigating The Alkalizing Potential of Chandanasava For Restoring Acid-Base Homeostasis in Renal Tubular Acidosis: A Computational and In Silico Pharmacological Study
Abstract: Chandanasava, a traditional Ayurvedic formulation, is recognized for its potential alkalizing properties, which may help restore acid-base homeostasis in conditions such as renal tubular acidosis (RTA). This study aims to investigate the active components of Chandanasava and their interactions with key renal target proteins, Pendrin and Carbonic Anhydrase II, which are essential for maintaining acid-base balance. An in silico approach was utilized to explore the pharmacological potential of the phytochemicals …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 2, 2025 · pp. 28–52 Read article
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INVESTIGATING PHYTOCHEMICAL INHIBITORS OF PSEUDOMONAS AERUGINOSA'S AHL SYNTHASE LASI: A PATH TOWARD NOVEL THERAPEUTIC AGENTS
Abstract: Objectives: This study intended to explore the potential of phytochemicals from Allium sativum to inhibit AHL synthase LasI, a critical protein of the Quorum Sensing (QS) pathway in Pseudomonas aeruginosa, with the ultimate objective of developing therapeutic agents for managing P. aeruginosa infections. Methods: The physicochemical properties, toxicity, aggregation ability and binding potential of phytochemicals from Allium sativum to the protein AHL synthase LasI were determined. Physicochemical properties, toxicity and …
Published in Research and Reviews : Journal of Computational Biology · Vol. 12, Issue 3, 2023 · pp. 40–54 Read article
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In Silico Molecular Docking Studies of Phytoconstituents Identified in Curcuma zedoaria Rosc. on Acetylcholinesterase: An Enzyme Target for Anti Alzheimer’s Activity
Abstract: Alzheimer’s disease (AD) is a chronic, progressive and disabling organic brain disorder characterized by disturbances of multiple cortical functions. Acetylcholinesterase (AChE) inhibition is thought to be a promising approach towards the treatment of AD. The aim and objective of the present study is to perform in-silico docking analysis of the major active constituents identified in Curcuma zedoaria Rosc. against AChE for anti-Alzheimer’s activity. In this perspective, phytoconstituents like bisdemethoxy curcumin, …
Published in Research and Reviews : Journal of Computational Biology · Vol. 8, Issue 3, 2019 · pp. 9–14 Read article
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Experimental Studies and in silico Analysis on Quarum Sensing and System Simulation in Pseudomonas aeruginosa
Abstract: Pseudomonas aeruginosa is the most common pathogenic bacterium present in human microbial flora, biofilms, soil and water associated and support self microbial communications and survilance. The present study shows estimated protein concentration present in two days grown in Mullar hinton broth was resulted around 32.5 mg/ml. The studies in protein interaction on X-ray film with aqueous fruit and vegetable extracts showed good results with apple, straw berry, cucumber, grape, orrange, …
Published in Research and Reviews : Journal of Computational Biology · Vol. 7, Issue 1, 2018 · pp. 1–8 Read article
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A molecular docking study and in silico analysis: targeting the marburg virus protein vp35 using active phytocompounds from alchemilla vulgaris
Abstract: Objective: The Marburg Virus Disease (MVD) is an infectious viral disease originating from African Fruit Bats (Rousettus aegyptiacus) that has become the root cause of a fatal hemorrhaging viral fever. As per reports from the WHO, MVD has claimed the lives of millions of people worldwide, with a disease fatality rate ranging from 24% in initial outbreaks to 88% in recent times owing to a difference in viral strains and …
Published in Research and Reviews : Journal of Computational Biology · Vol. 12, Issue 2, 2023 Read article
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In Silico Molecular Docking Studies of Phytocompounds from Melissa officinalis Against MPXV Poxin Target
Abstract: Objectives: This study aimed to evaluate the inhibitory potential of phytocompounds of Melissa officinalis against the MPXV poxin protein target, a key virulence factor in monkeypox infection. Methods: Molecular docking performed using PyRx, a virtual screening software, was conducted to predict the binding affinities of the compounds to MPXV poxin. Prior to docking, the compounds were subjected to comprehensive analysis, including Lipinski's rule of five, evaluation of physicochemical properties, pharmacological …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 2, 2024 · pp. 25–38 Read article
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In Silico Analysis and Docking Study of the Active Phyto Compounds of Ginkgo Biloba Against Alzheimer's Amyloid-Beta Protein
Abstract: Objective: Alzheimer's disease, an age-related progressive neurological condition, arises due to the accumulation of amyloid-beta protein within the brain. In this study, an attempt was made to explore the potential of natural compounds derived from Ginkgo, known for their diverse medicinal properties, in the prevention of the disorder by employing molecular docking techniques, conducting drug-likeness prediction assessments, and performing ADME analysis. Methods: Amyloid beta protein was retrieved from the PDB …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 1, Issue 2, 2023 Read article
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In Silico Analysis and Docking Study of the Active Phytocompounds of Bacopa monnieri Against Alzheimer Disease
Abstract: Objective: Alzheimer’s is a neurodegenerative disease and is the cause of 60–70% of cases of dementia. It infected a million people worldwide. An effort was undertaken to explore the potential of natural compounds found in Bacopa monnieri, a plant renowned for its extensive medicinal properties in Indian Ayurveda, to combat the disease. This was achieved through molecular docking studies, evaluation of drug-likeness, and comprehensive ADME (absorption, distribution, metabolism, and excretion) …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 2, 2024 · pp. 1–13 Read article
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In Silico Analysis and Molecular Docking Studies of COX-2 Inhibitors for Anti-Inflammatory Activity
Abstract: Although nonsteroidal anti-inflammatory drugs (NSAIDs) are frequently used to treat pain, lower fevers, and control inflammation, they frequently cause gastrointestinal side effects because they inhibit the COX-1 and COX-2 enzymes. Despite their effectiveness and lack of gastrointestinal side effects, selective COX-2 inhibitors have been linked to cardiovascular risks. To find new COX-2 inhibitors that are safer and more effective, this study uses in silico techniques, such as molecular docking and …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 1, 2025 · pp. 38–55 Read article
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A Comparative Study on Carbon Nanotube MOSFET, Silicon Nanowire MOSFET and Single Gate MOSFET
Abstract: Among many of the concerns for the researchers in nano-electronics, Single Gate MOSFET, Silicon Nanowire MOSFET and Carbon Nanotube MOSFET were very popular three. All of them are different in their structures and performance. This paper is focused on the comparison of their characteristics in terms of Current- voltage relations, Mobility charge density and Quantum capacitance. ‘FETToy’ in ‘nanohub’ was used to simulate the predefined models in room temperature. Drain …
Published in Journal of Electronic Design Technology · Vol. 6, Issue 2, 2015 · pp. 7–12 Read article
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Detailed Study On Physical Properties Of Silicon Nitride Films Deposited By Plasma Enhanced Chemical Vapour Deposition System
Abstract: Amorphous silicon nitride films have been deposited by radio frequency plasma enhanced chemical vapor deposition (RF-PECVD) technique using silane (SiH4) and ammonia (NH3) as source gases. Investigations have been made in detail to understand the influence of process parameters such as RF power, substrate temperature, gas flow ratio, working pressure etc, on the optical, electrical and surface properties in order to obtain dielectric Si3N4 films for semiconductor device applications. Amorphous …
Published in Journal of Thin Films, Coating Science Technology & Application · Vol. 3, Issue 1, 2016 · pp. 1–8 Read article
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Multitarget Molecular Docking Using Curcuma longa Phytocompounds for Polycystic Ovary Syndrome Treatment
Abstract: Objective: The primary goal of this research is to understand and describe specific aspects of molecular interaction, it includes studying various aspects such as binding affinity, binding mode, and stability of the ligand-protein complex. Molecular docking is a computational technique used to predict the preferred orientation of one molecule to a second when bound together to form a stable complex. In this study, molecular docking will be employed to stimulate …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 1, 2024 · pp. 15–28 Read article
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Molecular Docking of Saraca asoca (Ashoka) Phytocompounds for Ovarian Cancer Therapy
Abstract: Objective: One of the top five cancers that causes death in women is ovarian cancer, with increases awareness till date the rate of survival is unpredictable. Even though there are advance treatments introduced, chemotherapy is most suggested to the ovarian cancer patients but the rate of relapses increased and the tumors get resistant towards the drugs. This present study is to evaluate the interaction of phytocompounds from Saraca asoca an …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 2, 2024 · pp. 27–35 Read article
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In Situ Investigation of Hemidesmus indicus Phytocompound Extracts as a Therapeutic Target for Acute Myeloid Leukemia
Abstract: Objective: Acute myeloid leukemia (AML) is an apoptotic condition in the hematopoietic system induced by the differentiation and maturation of stem cells into erythrocytes, and leukemic cell proliferation is suppressed as the PI3K-Akt-mTOR pathway is pharmacologically targeted with certain inhibitors. As a result, in silico molecular docking of compounds against AML receptors, CTMP, was used in computational research on Hemidesmus indicus to uncover therapeutic phytochemicals for AML. Thus, this study …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 1, 2024 · pp. 38–53 Read article